#!/usr/local2/bin/python2.3
import os, string
from openeye.oechem import *

rxn = 5
ifs = oemolistream()
ifs.open('b_react_ti_'+str(rxn)+'_1_ln.sdf')
ofs_3 = oemolostream()
ofs_3.open('b_react_ti_'+str(rxn)+'_ln.sdf')
ofs_4 = oemolostream()
ofs_4.open('b_react_ti_'+str(rxn)+'_ln.ism')

# not possible to include in previuos filtering procedure (just get 5-bonded C again then)
rxn_reprot1 = OEUniMolecularRxn("[H:100][Nr:1](=[r:2])[r:3]([O-:4])[NrX2v2:5]>>[Nr:1](=[r:2])[r:3]([O-:4])[Nr:5][H:100]")
rxn_reprot2 = OEUniMolecularRxn("[H:100][Nr:1]([H:101])([r:2])[r:3]([O-:4])[NrX2v2:5]>>[Nr:1]([H:101])([r:2])[r:3]([O-:4])[Nr:5][H:100]")
rxn_deprot1 = OEUniMolecularRxn("[H:100][Nr:1](=[r:2])[r:3]([O-:4])[#6r:5]>>[Nr:1](=[r:2])[r:3]([O-:4])[#6r:5]")
rxn_deprot2 = OEUniMolecularRxn("[H:100][Nr:1]([H:101])([r:2])[r:3]([O-:4])[#6r:5]>>[H:100][Nr:1]([r:2])[r:3]([O-:4])[#6r:5]")

for mol in ifs.GetOEMols():
        rxn_reprot1(mol)
        rxn_reprot2(mol)
        rxn_deprot1(mol)
        OEWriteMolecule(ofs_3, mol)
        OEWriteMolecule(ofs_4, mol)

ofs_3.close()
ofs_4.close()
ifs.close()